3-(4-Carboxyphenyl)propionic Acid

HCID 854054CAS 38628-51-2

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Grundinformationen

Standard-SMILES: O=C(O)CCc1ccc(C(=O)O)cc1
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Namen und Bezeichner

Bevorzugter Name: 3-(4-Carboxyphenyl)propionic Acid
IUPAC: 4-(2-carboxyethyl)benzoic acid
Englischer Name: 3-(4-CARBOXYPHENYL)PROPIONIC ACID
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

38628-51-23-(4-Carboxyphenyl)propionic acidDTXSID40357540RefChem:274442DTXCID40308597627-411-34-(2-carboxyethyl)benzoic Acid3-(4-CARBOXYPHENYL)PROPANOIC ACIDMFCD00016560Benzenepropanoic acid, 4-carboxy-4-Carboxyhydrocinnamic acidF9995-0938

Weitere Namen anzeigen

9854-carboxy-Octrizole ≥Gly-Tyr-OH ≥DL-Leucine ≥Dodec-1-yne ≥L-Thiaproline ≥Lithium oxide ≥3-Acetylthiophene &ge

AC-50693-(4-Carboxyphenyl)propionic acid, 97%CS-0003853EN300-1462514-(2-Carboxyethyl)benzoicacid3-(4-CarboxypheCarboxyphenylpropionicacidSCHEMBL264975

Datenbank-Bezeichner

CAS: 38628-51-2
PubChem CID: 854054
DTXSID: DTXSID40357540
EC Number: 627-411-3
Nikkaji: J208.241A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 289 · 289-293 °C (lit.)
Siedepunkt: 406.1 · 406.1±28.0 °C(Predicted)
Dichte: 1.33 · 1.330±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.27 · 4.27±0.10(Predicted)
Farbe: White to Light yellow
BRN: 3271796 · 3271796
InChI: 1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(cc1)C(O)=O
CAS Datenbank: 38628 · 38628-51-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-(4-Carboxyphenyl)propionic acid may be used as a bridging ligand in the preparation of nickel(II) complexes, [Ni(4,4-bpy)(H2O)4]n·n(cpp)·0.5nH2O and [Ni(cpp)(4,4-bpy)(H2O)2]n [4, 4-bpy = 4, 4-bipyridine, H2cpp = 3-(4-carboxyphenyl)propionic acid].